#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:36:47 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1191 $ #$URL: svn://172.16.1.111/rod/cif/1/00/06/1000605.rod $ #------------------------------------------------------------------------------ # # This file is available in the Raman Open Database (ROD), # http://solsa.crystallography.net/rod/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000605 loop_ _publ_author_name 'Bindi, L.' 'Bonazzi, P.' 'Dei, L.' 'Zoppi, A.' _publ_section_title ; Does the bazhenovite structure really contain a thiosulfate group? A structural and spectroscopic study of a sample from the type locality Sample: Chelyabinsk coal basin, South Urals, Russia ; _journal_name_full 'American Mineralogist' _journal_page_first 1556 _journal_page_last 1562 _journal_paper_doi 10.2138/am.2005.1781 _journal_volume 90 _journal_year 2005 _chemical_compound_source R130224 _chemical_formula_sum 'Ca2 H9.2 O8 S2.19' _chemical_name_mineral Bazhenovite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 119.33 _cell_angle_gamma 90 _cell_length_a 8.391 _cell_length_b 17.346 _cell_length_c 8.221 _cell_volume 1043.184 _exptl_crystal_density_diffrn 1.832 _cod_original_formula_sum 'Ca2 O8 S2.19 H9.2' _cod_database_code 9003813 _raman_determination_method experimental _raman_measurement_device.location 'Arizona University' _raman_measurement_device.company 'Thermo Scientific' _raman_measurement_device.model 'Nicolet Almega XR' _raman_measurement_device.optics_type microscope _raman_measurement_device.microscope_system dispersive _raman_measurement_device.microscope_objective_magnification 50 _raman_measurement_device.microscope_numerical_aperture 0.5 _raman_measurement_device.excitation_laser_type helium-neon _raman_measurement_device.excitation_laser_wavelength 780 _raman_measurement_device.configuration simple _raman_measurement_device.resolution 4 _raman_measurement_device.power_on_sample 12 _raman_measurement_device.direction_polarization unoriented _raman_measurement_device.spot_size 1 _raman_measurement_device.diffraction_grating 400 _raman_measurement.environment Air _raman_measurement.environment_details ; The sample was measured in air. ; _raman_measurement.temperature 300 _raman_measurement.pressure 100 _raman_measurement.background_subtraction no _raman_measurement.background_subtraction_details ; No background subtraction method was applied. ; _raman_measurement.baseline_correction no _raman_measurement.baseline_correction_details ; No baseline correction method was applied. ; _raman_measurement.integration_time 10 _rod_data_source.file R130224.rod _rod_data_source.block 3500000 _rod_database.code 1000605 loop_ _raman_complementary.id _raman_complementary.method 1 XRD loop_ _raman_measurement_device_calibration.id _raman_measurement_device_calibration.standard 1 neon_lamp loop_ _rod_related_entry.id _rod_related_entry.code _rod_related_entry.database _rod_related_entry.uri _rod_related_entry.description 1 9003813 COD http://www.crystallography.net/cod/9003813.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 135.0722 0.0000000E+00 135.5543 0.1104580 136.0364 8.8196002E-02 136.5185 0.1508180 137.0006 0.7211300 137.4828 1.593414 137.9649 2.800430 138.4470 3.931168 138.9291 4.783859 139.4112 5.605988 139.8933 6.667908 140.3755 8.014389 140.8576 9.599686 141.3397 11.33987 141.8218 13.21906 142.3039 15.44011 142.7860 18.20021 143.2681 21.37769 143.7503 24.53511 144.2324 27.30626 144.7145 30.37735 145.1966 34.45728 145.6787 39.53523 146.1608 44.71281 146.6430 49.29282 147.1251 53.26013 147.6072 56.85703 148.0893 60.07532 148.5714 63.06279 149.0535 65.95093 149.5357 68.78455 150.0178 71.31022 150.4999 73.17778 150.9820 74.47528 151.4641 74.69713 151.9462 73.88736 152.4284 72.20867 152.9105 69.74016 153.3926 66.53447 153.8747 62.64497 154.3568 58.20605 154.8389 52.97237 155.3211 47.36958 155.8032 41.12207 156.2853 34.65549 156.7674 28.35865 157.2495 22.36742 157.7316 16.78887 158.2138 12.17169 158.6959 8.657280 159.1780 5.741409 159.6601 3.378380 160.1422 1.514709 160.6243 0.2237850 161.1065 0.3326870 161.5886 0.2956310 162.0707 5.1730000E-03 162.5528 0.5422060 163.0349 1.227432 163.5170 1.995583 163.9991 2.627602 164.4813 3.074333 164.9634 3.309746 165.4455 3.413300 165.9276 3.600365 166.4097 4.078529 166.8918 4.577888 167.3740 4.763687 167.8561 4.576691 168.3382 4.402397 168.8203 4.491890 169.3024 4.722664 169.7845 4.959473 170.2667 5.153587 170.7488 5.322639 171.2309 5.527443 171.7130 5.848488 172.1951 6.044617 172.6772 5.930634 173.1594 5.672089 173.6415 5.515099 174.1236 5.642342 174.6057 5.986267 175.0878 6.140007 175.5699 6.083076 176.0521 5.820526 176.5342 5.173676 177.0163 4.338135 177.4984 3.649071 177.9805 3.359322 178.4626 3.471405 178.9448 3.574112 179.4269 3.768211 179.9090 3.855621 180.3911 3.721184 180.8732 3.434860 181.3553 3.131828 181.8375 2.939774 182.3196 2.877708 182.8017 2.764587 183.2838 2.478287 183.7659 2.252342 184.2480 2.332497 184.7301 2.640015 185.2123 2.803841 185.6944 2.430817 186.1765 1.419189 186.6586 0.6884080 187.1407 0.4520420 187.6228 0.3390880 188.1050 7.4744999E-02 188.5871 0.3664860 189.0692 0.8370510 189.5513 1.194267 190.0334 1.437561 190.5155 1.682663 190.9977 2.040718 191.4798 2.359528 191.9619 2.448357 192.4440 2.265152 192.9261 1.854424 193.4082 1.451782 193.8904 1.040916 194.3725 0.5598600 194.8546 1.0155000E-02 195.3367 0.6227720 195.8188 1.363068 196.3009 2.204201 196.7831 3.180832 197.2652 4.277336 197.7473 5.506447 198.2294 6.920860 198.7115 8.728783 199.1936 10.79485 199.6758 12.53909 200.1579 13.94781 200.6400 14.98978 201.1221 15.58708 201.6042 15.84496 202.0863 16.00670 202.5685 16.14308 203.0506 16.27687 203.5327 16.76981 204.0148 17.89037 204.4969 19.12792 204.9790 20.27421 205.4612 21.36681 205.9433 22.54007 206.4254 23.92898 206.9075 25.54955 207.3896 27.06813 207.8717 28.09438 208.3539 29.37771 208.8360 31.23389 209.3181 33.57529 209.8002 36.09101 210.2823 38.46031 210.7644 40.57848 211.2466 43.40549 211.7287 47.17654 212.2108 51.33900 212.6929 55.98744 213.1750 60.91177 213.6571 65.68771 214.1393 69.91261 214.6214 73.52702 215.1035 76.95198 215.5856 79.68554 216.0677 82.71758 216.5498 86.99332 217.0320 92.22092 217.5141 97.42915 217.9962 102.2250 218.4783 106.8664 218.9604 105.6231 219.4425 95.97454 219.9247 83.32821 220.4068 69.44785 220.8889 55.01834 221.3710 41.96883 221.8531 31.97870 222.3352 25.43243 222.8174 20.13070 223.2995 16.43547 223.7816 13.68123 224.2637 11.56963 224.7458 10.04117 225.2279 8.830948 225.7100 7.717880 226.1922 6.754646 226.6743 6.145622 227.1564 6.149132 227.6385 6.365067 228.1206 6.425400 228.6027 6.310684 229.0849 6.238914 229.5670 6.343582 230.0491 6.580750 230.5312 6.891693 231.0133 7.423874 231.4954 7.943306 231.9776 8.090172 232.4597 7.797256 232.9418 7.610947 233.4239 8.079918 233.9060 8.850471 234.3881 9.361580 234.8703 9.303436 235.3524 9.058968 235.8345 9.184921 236.3166 9.773804 236.7987 10.37807 237.2808 10.78469 237.7630 11.07291 238.2451 11.30746 238.7272 11.48701 239.2093 11.64562 239.6914 11.83597 240.1735 12.06011 240.6557 12.31534 241.1378 12.58176 241.6199 12.88447 242.1020 13.30385 242.5841 13.91219 243.0662 14.50329 243.5484 14.64917 244.0305 14.11694 244.5126 13.73795 244.9947 14.04233 245.4768 14.45499 245.9589 14.42567 246.4410 13.72685 246.9232 12.69256 247.4053 11.91182 247.8874 11.56276 248.3695 11.07300 248.8516 10.27785 249.3337 9.348732 249.8159 8.390015 250.2980 7.450912 250.7801 6.595932 251.2622 5.915459 251.7443 5.480011 252.2264 5.080711 252.7086 4.662361 253.1907 4.290291 253.6728 4.004639 254.1549 3.814011 254.6370 3.684608 255.1191 3.553047 255.6013 3.349556 256.0834 3.305099 256.5655 3.608589 257.0476 3.905853 257.5297 3.857536 258.0118 3.457253 258.4940 3.072090 258.9761 3.268845 259.4582 4.519478 259.9403 5.133957 260.4224 4.849762 260.9045 4.281944 261.3867 3.691635 261.8688 3.168465 262.3509 2.779388 262.8330 2.611557 263.3151 2.733910 263.7972 2.840504 264.2794 2.930813 264.7615 3.009205 265.2436 3.109119 265.7257 3.212997 266.2078 3.249241 266.6899 3.139305 267.1721 2.856060 267.6542 2.589535 268.1363 2.211487 268.6184 1.956272 269.1005 2.062820 269.5826 2.435753 270.0648 2.718235 270.5469 2.584385 271.0290 2.010933 271.5111 1.761490 271.9932 2.152092 272.4753 2.483540 272.9575 2.370399 273.4396 1.937099 273.9217 1.581940 274.4038 1.599194 274.8859 1.940830 275.3680 2.003090 275.8501 1.621090 276.3322 1.211960 276.8144 0.8608590 277.2965 0.5856440 277.7786 0.4274100 278.2607 0.4233590 278.7428 0.5309790 279.2249 0.5670550 279.7071 0.4831890 280.1892 0.4009900 280.6713 0.3688320 281.1534 0.3565560 281.6355 0.2901080 282.1176 0.1241040 282.5998 7.0014998E-02 283.0819 8.8317998E-02 283.5640 0.1543080 284.0461 0.3679920 284.5282 0.5610120 285.0103 0.6769640 285.4925 0.5548480 285.9746 0.1082230 286.4567 0.3866810 286.9388 0.4081540 287.4209 0.2089390 287.9030 0.6916920 288.3852 0.8478090 288.8673 0.8349990 289.3494 0.8512540 289.8315 0.9426570 290.3136 0.9979590 290.7957 0.8064730 291.2779 0.3030050 291.7600 0.1370540 292.2421 0.7220230 292.7242 1.473228 293.2063 1.810574 293.6884 1.661560 294.1706 1.313316 294.6527 0.9723130 295.1348 0.6487160 295.6169 0.4572330 296.0990 0.4483800 296.5811 0.5466580 297.0633 0.7541920 297.5454 1.049915 298.0275 1.255993 298.5096 1.205482 298.9917 0.9404070 299.4738 0.8089260 299.9560 0.9341280 300.4381 1.086361 300.9202 1.186878 301.4023 1.217201 301.8844 1.071438 302.3665 0.6053010 302.8487 8.9149997E-03 303.3308 0.2570300 303.8129 5.4600000E-02 304.2950 0.3714710 304.7771 0.3752590 305.2592 0.1916620 305.7414 0.1671300 306.2235 0.4700390 306.7056 0.9301720 307.1877 1.245159 307.6698 1.449844 308.1519 1.460369 308.6341 1.056549 309.1162 0.4915890 309.5983 0.2322650 310.0804 0.4227450 310.5625 0.7581560 311.0446 0.8527370 311.5268 0.7079660 312.0089 0.5962370 312.4910 0.6289020 312.9731 0.6955530 313.4552 0.6437300 313.9373 0.4470750 314.4195 0.2512890 314.9016 0.1910060 315.3837 0.2645530 315.8658 0.3650440 316.3479 0.4835780 316.8300 0.6095580 317.3121 0.7707750 317.7943 0.9681700 318.2764 1.150715 318.7585 1.273418 319.2406 1.323254 319.7227 1.334152 320.2048 1.282749 320.6870 1.264774 321.1691 1.363548 321.6512 1.521278 322.1333 1.581688 322.6154 1.461670 323.0975 1.236599 323.5797 1.068233 324.0618 0.9014780 324.5439 0.8695220 325.0260 1.090355 325.5081 1.435028 325.9902 1.731789 326.4724 1.959068 326.9545 2.109913 327.4366 2.106007 327.9187 1.899357 328.4008 1.752327 328.8829 1.752857 329.3651 1.834370 329.8472 1.907082 330.3293 1.938023 330.8114 1.960426 331.2935 2.032829 331.7756 2.171101 332.2578 2.268204 332.7399 2.278687 333.2220 2.272541 333.7041 2.330532 334.1862 2.442924 334.6683 2.496132 335.1505 2.385311 335.6326 2.136852 336.1147 1.986855 336.5968 2.025761 337.0789 2.061680 337.5610 1.976414 338.0432 1.829865 338.5253 1.772476 339.0074 1.881836 339.4895 2.072796 339.9716 2.132229 340.4537 2.023773 340.9359 1.886787 341.4180 1.670418 341.9001 1.468349 342.3822 1.454082 342.8643 1.676483 343.3464 1.938282 343.8286 1.953800 344.3107 1.587257 344.7928 1.323483 345.2749 1.164516 345.7570 1.128510 346.2391 1.309383 346.7213 1.674980 347.2034 2.035805 347.6855 2.234528 348.1676 2.266361 348.6497 2.123032 349.1318 1.637585 349.6140 1.172806 350.0961 0.8448790 350.5782 0.6650430 351.0603 0.6784930 351.5424 0.9427600 352.0245 1.349274 352.5067 1.425846 352.9888 0.7736430 353.4709 0.2873760 353.9530 0.1555600 354.4351 0.2159500 354.9172 0.2700000 355.3994 0.2503400 355.8815 0.2401770 356.3636 0.3971670 356.8457 0.9143260 357.3278 1.190975 357.8099 1.059921 358.2920 0.8391110 358.7741 0.7461170 359.2563 0.7943380 359.7384 0.8620000 360.2205 0.8233640 360.7026 0.6581500 361.1847 0.5532460 361.6668 0.6221200 362.1490 0.6541290 362.6311 0.5427780 363.1132 0.3420450 363.5953 0.1620750 364.0774 6.9954000E-02 364.5595 5.3142998E-02 365.0417 6.2518999E-02 365.5238 0.1549260 366.0059 0.1901930 366.4880 5.6701999E-02 366.9701 9.4296001E-02 367.4522 7.2079003E-02 367.9344 0.1742670 368.4165 0.4743310 368.8986 0.5392070 369.3807 0.2442820 369.8628 4.9511001E-02 370.3449 2.2102000E-02 370.8271 4.8549999E-02 371.3092 9.9956997E-02 371.7913 0.1560820 372.2734 0.1805950 372.7555 0.1231920 373.2376 1.0178000E-02 373.7198 5.3761002E-02 374.2019 0.1240580 374.6840 0.2275770 375.1661 7.7473000E-02 375.6482 0.1872020 376.1303 0.3323020 376.6125 0.2172280 377.0946 1.3931000E-02 377.5767 1.0662000E-02 378.0588 0.3397640 378.5409 0.6061780 379.0230 0.5784300 379.5052 0.4769480 379.9873 0.4796300 380.4694 0.6216850 380.9515 0.7881580 381.4336 0.8977970 381.9157 0.9497220 382.3979 0.8388520 382.8800 0.3529130 383.3621 5.9746001E-02 383.8442 4.4456001E-02 384.3263 0.3031230 384.8084 0.6284790 385.2906 0.7135510 385.7727 0.6500850 386.2548 0.6675910 386.7369 0.8095700 387.2190 0.8708460 387.7011 0.6211740 388.1833 0.2461550 388.6654 1.4717000E-02 389.1475 2.0313000E-02 389.6296 9.8644003E-02 390.1117 0.1000560 390.5938 3.8318999E-02 391.0760 2.9433999E-02 391.5581 0.1417430 392.0402 0.2833860 392.5223 0.3162690 393.0044 0.2332840 393.4865 0.1668510 393.9687 0.1613270 394.4508 0.2049450 394.9329 0.3098490 395.4150 0.4884760 395.8971 0.6249770 396.3792 0.5933760 396.8614 0.4067000 397.3435 0.2708510 397.8256 0.2661740 398.3077 0.2524570 398.7898 0.1188580 399.2719 0.1070060 399.7540 0.3382990 400.2361 0.5521580 400.7183 0.7126390 401.2004 0.6791230 401.6825 0.2348980 402.1646 5.1099999E-04 402.6467 0.2021520 403.1288 0.6146770 403.6110 1.015568 404.0931 1.343765 404.5752 1.590790 405.0573 1.737007 405.5394 1.757927 406.0215 1.777569 406.5037 1.747070 406.9858 1.760025 407.4679 1.872150 407.9500 2.067165 408.4321 2.309727 408.9142 2.589512 409.3964 2.881382 409.8785 3.067959 410.3606 2.972305 410.8427 2.994240 411.3248 3.197990 411.8069 3.507370 412.2891 3.895592 412.7712 4.336071 413.2533 4.749336 413.7354 5.004845 414.2175 5.036297 414.6996 5.210495 415.1818 5.707268 415.6639 6.173824 416.1460 6.461212 416.6281 6.607475 417.1102 6.703110 417.5923 6.766949 418.0745 6.859619 418.5566 7.230873 419.0387 8.031864 419.5208 8.774094 420.0029 9.207596 420.4850 9.566570 420.9672 10.11853 421.4493 10.93155 421.9314 11.68475 422.4135 11.95683 422.8956 11.77936 423.3777 11.79606 423.8599 12.12422 424.3420 12.63111 424.8241 13.32765 425.3062 14.14271 425.7883 14.78812 426.2704 14.97858 426.7526 14.98441 427.2347 15.20636 427.7168 15.65113 428.1989 16.18504 428.6810 16.83296 429.1631 17.47244 429.6453 17.84058 430.1274 17.81746 430.6095 17.78625 431.0916 17.89937 431.5737 18.14234 432.0558 18.52659 432.5380 19.05943 433.0201 19.60944 433.5022 20.05328 433.9843 20.39626 434.4664 20.54100 434.9485 20.17361 435.4307 19.86772 435.9128 20.07705 436.3949 20.69267 436.8770 21.33037 437.3591 21.79128 437.8412 22.03701 438.3234 21.91985 438.8055 21.03117 439.2876 20.29775 439.7697 19.84475 440.2518 19.55494 440.7339 19.40375 441.2160 19.33761 441.6982 19.19496 442.1803 18.77421 442.6624 18.01940 443.1445 17.39706 443.6266 17.07711 444.1087 16.72970 444.5909 16.13456 445.0730 15.46718 445.5551 15.04028 446.0372 15.02689 446.5193 15.26178 447.0014 15.39012 447.4836 15.36379 447.9657 15.36702 448.4478 15.47270 448.9299 15.59123 449.4120 15.65976 449.8941 15.67576 450.3763 15.68896 450.8584 15.73100 451.3405 15.80102 451.8226 15.84805 452.3047 15.76232 452.7868 15.91792 453.2690 16.77960 453.7511 17.96349 454.2332 18.94273 454.7153 19.57156 455.1974 20.04805 455.6795 20.47418 456.1617 20.86938 456.6438 21.33156 457.1259 21.89308 457.6080 22.51418 458.0901 23.17245 458.5722 23.86943 459.0544 24.51790 459.5365 25.09735 460.0186 25.62347 460.5007 25.99369 460.9828 26.27617 461.4649 26.80622 461.9471 27.81445 462.4292 29.20856 462.9113 30.63883 463.3934 32.09403 463.8755 33.59714 464.3576 35.15244 464.8398 36.76989 465.3219 38.46001 465.8040 40.22850 466.2861 42.04005 466.7682 43.82805 467.2503 45.57513 467.7325 47.60755 468.2146 50.31943 468.6967 52.89851 469.1788 55.00265 469.6609 56.86456 470.1430 58.93565 470.6252 61.43913 471.1073 63.87543 471.5894 65.44775 472.0715 66.18272 472.5536 65.94011 473.0357 64.52001 473.5179 62.17472 474.0000 58.71781 474.4821 54.38308 474.9642 49.89966 475.4463 45.43990 475.9284 41.24079 476.4106 37.82453 476.8927 35.26868 477.3748 33.09208 477.8569 31.08936 478.3390 29.35918 478.8211 28.02590 479.3033 27.12391 479.7854 26.51751 480.2675 26.18296 480.7496 26.08911 481.2317 26.24311 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